LogD₇ and logP values between water and various organic solvents

Organic solvents are denoted as follows: Hex – n-hexane; Tol – toluene; PhCl – chlorobenzene; DCM – dichloromethane; MTBE – methyl tert-butyl ether; iPA – isopropyl acetate; BA – benzyl alcohol; CH – cyclohexanol; But – n-butanol; Oct – n-octanol.

LogD values correspond to pH 7. All values were obtained at ambient temperature (23 ± 1.5 °C).

* – estimated or corrected value. See the SI of the original work (ACS Omega 2017, 2 (11), 7772–7776.) for details.

Uncertainty estimates (column Unc.) apply to directly measured values and are given at ca 90% coverage probability. See the original work for the details of calculation. In case of carboxylic acids the two uncertainty values correspond to directly measured logD and logP values, respectively.

logD₇ (aqueous phase – pure water or phosphate buffer with pH=7)

Name		CAS	Hex	Tol	PhCl	DCM	MTBE	iPA	BA	CH	But	Oct	Unc.
Furfural		98-01-1	-0.42	0.59	0.78	1.37	0.56	0.88	0.99	0.51	0.53	0.27	0.03
Phenol		108-95-2	-0.96*	0.25	0.17	0.62	1.74	1.77	1.46*	1.68*	1.44	1.5	0.04
2-Isopropyl phenol		88-69-7	1.06	2.08	2.02	2.26*	3.2*	3.21*	2.64	2.95	2.62	2.89	0.16
m-Cresol		108-39-4	-0.34*	0.8	0.74	1.21	2.13	2.18	1.85	2.02	1.79	1.99	0.06
Catechol		120-80-9	-2.85	-1.24	-1.34	-0.72	1.11	1.1	0.89	1.16	0.94	0.86	0.08
4-Methylcatechol		452-86-8	-2.23	-0.68	-0.74	-0.14	1.49	1.52	1.3	1.49	1.34*	1.35	0.09
Resorcinol		108-46-3	-4.1*	-2.18	-2.36	-1.63	0.84	0.95	0.89	1.28	1	0.84	0.11
1,3-Dimethoxybenzene		151-10-0	2.1	2.84	2.96	3.36	2.48	2.72	2.39	2.04	1.88	2.16	0.11
Guaiacol		90-05-1	0.33	1.17	1.33	1.69	1.47	1.65	1.51	1.38	1.25*	1.3	0.04
Vanillin		121-33-5	-1.01	0.53	0.73*	1.3	0.97	1.29	1.6	1.28*	1.14	1.07	0.06
Isovanilliin		621-59-0	-1.11	0.4	0.7	1.33	0.89	1.24	1.59*	1.24	1.07	1.03*	0.04
Coniferyl aldehyde		458-36-6	-0.93	0.93	1.24	1.93	1.27	1.78	2.09	1.65	1.50*	1.47	0.07
Hydroquinone		123-31-9	-4.2*	-2.27	-2.49	-1.66	0.55	0.69	0.78	1.08	0.82*	0.53	0.24
1,4-Dimethoxybenzene		150-78-7	1.9	2.7*	2.88	3.3*	2.32	2.56	2.35	1.92	1.74	2.02	0.07
p-Anisaldehyde		123-11-5	0.84	2.04*	2.22	2.6*	1.65*	1.86	2.13	1.59	1.51	1.55	0.07
o-Xylene		95-47-6	3.2	3.4	3.5	3.6	3.1	3.1	2.8	2.7	2.5	2.9	0.26
Acetophenone		98-86-2	1.12	2.03	2.2	2.68	1.75	1.98	2.03	1.61*	1.52	1.6	0.13
2'-Hydroxyacetophenone		118-93-4	1.56	2.43	2.62	2.9*	2.22	2.39	2.23	1.78	1.69	1.87	0.07
Antraquinone		84-65-1	2.6	3.7	4.1	3.8*	3.4*	3.5	3.6	2.9	2.6	3.3	0.27
9-Hydroxyfluorene		1689-64-1	0.95	2.3	2.33	2.6*	2.64	2.7	2.86	2.56	2.33	2.76	0.1
Pyrogallol		87-66-1	-5.0*	-2.91	-3.04	-2.12	0.33	0.41	0.42	0.69	0.54	0.21	0.13
3-Methoxycatechol		934-00-9	-1.63	-0.5	-0.31	0.23	0.7	0.92	0.98	0.97	0.84	0.66	0.07
Syringol		91-10-1	-0.32	0.93	1.24	1.88	0.91	1.28	1.61	1.12	1.16	1.07	0.06
Syringaldehyde		134-96-3	-1.46	0.38	0.71	1.56	0.5	1.01	1.63	0.98*	0.96	0.86	0.07
Syringic acid		530-57-4	-6.2*	-4.0*	-3.8*	-2.77*	-1.95*	-1.68*	-1.01*	-1.23*	-0.83	-1.45*	0.15/0.06
Gallic acid		149-91-7	-9.1*	-6.8*	-6.6*	-6.4*	-2.57*	-2.62*	-2.24*	-1.67*	-1.8	-2.30*	0.24/0.32
Vanillic acid		121-34-6	-6.0*	-4.5*	-4.3*	-3.07	-1.45	-1.26	-0.85	-0.78	-0.57	-1.14	0.35/0.11
4-Hydroxybenzoic acid		99-96-7	-6.8*	-4.7*	-5.0*	-4.0*	-0.97*	-1.07*	-0.95*	-0.53*	-0.5	-0.87*	0.34/0.22
trans-Ferulic acid		1135-24-6	-5.2*	-3.06*	-2.71*	-1.99*	-0.92*	-0.72*	-0.37*	-0.42*	-0.07	-0.65*	0.29/0.18
p-Anisic acid		100-09-4	-4.0*	-2.44	-2.32	-1.65	-0.7	-0.59	-0.50*	-0.49*	-0.5	-0.61	0.21/0.24
Uncertainty estimates by solvent pair:			0.11	0.19	0.14	0.22	0.18	0.14	0.23	0.06	0.21	0.16

logP ≡ logD (aqueous phase – 0.1M HCl solution)

Name		CAS	Hex	Tol	PhCl	DCM	MTBE	iPA	BA	CH	But	Oct	Unc.
Furfural		98-01-1	-0.42	0.6	0.79	1.37	0.58	0.88	0.99	0.53	0.54	0.28	0.03
Phenol		108-95-2	-0.95	0.26	0.17	0.62	1.73	1.77	1.47*	1.69*	1.45	1.5	0.04
2-Isopropyl phenol		88-69-7	1.05	2.1	2	2.26	3.2*	3.2	2.67	2.87	2.61	2.92	0.16
m-Cresol		108-39-4	-0.33	0.81	0.75	1.21	2.16	2.17	1.88	2.01	1.78	2	0.06
Catechol		120-80-9	-2.85	-1.23	-1.28	-0.7	1.13	1.16	0.95	1.19	0.98	0.92	0.08
4-Methylcatechol		452-86-8	-2.25	-0.67	-0.69	-0.16	1.49	1.56	1.32	1.55	1.37	1.36	0.09
Resorcinol		108-46-3	-4.03	-2.12	-2.3	-1.63	0.9	0.99	0.87	1.31	1.01	0.81	0.11
1,3-Dimethoxybenzene		151-10-0	1.96	2.82	3.03	3.5*	2.39	2.68	2.44	2.03	1.85	2.17	0.11
Guaiacol		90-05-1	0.34	1.21	1.37	1.67	1.5	1.67	1.56	1.39	1.27	1.3	0.04
Vanillin		121-33-5	-0.82	0.69	0.87	1.47	1.12	1.43	1.72	1.41	1.23	1.2	0.06
Isovanilliin		621-59-0	-1.1	0.4	0.73	1.35	0.9	1.24	1.6	1.25	1.1	1.04	0.04
Coniferyl aldehyde		458-36-6	-0.87	0.98	1.27	1.99	1.3	1.77	2.11*	1.69	1.53	1.48	0.07
Hydroquinone		123-31-9	-4.11	-2.26	-2.38	-1.7	0.56	0.69	0.74	1.1	0.81	0.5	0.24
1,4-Dimethoxybenzene		150-78-7	1.86	2.7*	2.9*	3.3*	2.3	2.57	2.35	1.9	1.74	2.06	0.07
p-Anisaldehyde		123-11-5	0.83	2.06	2.24*	2.7*	1.65	1.9	2.13	1.61	1.47	1.57	0.07
o-Xylene		95-47-6	3.1	3.4	3.6	3.6	3.2	3.1	2.7	2.6	2.5	2.9	0.26
Acetophenone		98-86-2	1.13	2.05	2.2	2.65	1.73	1.97	2.06	1.61	1.51	1.6	0.13
2'-Hydroxyacetophenone		118-93-4	1.58	2.48	2.65*	3.0*	2.24	2.38	2.25	1.8	1.67	1.88	0.07
Antraquinone		84-65-1	2.6	3.7	4.1	3.8	3.4	3.4	3.5	3	2.6	3.3	0.27
9-Hydroxyfluorene		1689-64-1	0.95	2.31	2.34*	2.6*	2.73	2.68	2.93	2.52	2.34	2.74	0.10
Pyrogallol		87-66-1	-4.95*	-2.94	-2.91	-2.19	0.31	0.37	0.4	0.65*	0.5	0.19	0.13
3-Methoxycatechol		934-00-9	-1.59	-0.45	-0.23	0.27	0.76	0.94	1.05	1.05	0.83	0.72	0.07
Syringol		91-10-1	-0.32	0.94	1.24	1.91	0.91	1.28	1.58	1.13	1.16*	1.08	0.06
Syringaldehyde		134-96-3	-1.3	0.6	0.88	1.75	0.67	1.18	1.73	1.13	1.04	1.01	0.07
Syringic acid		530-57-4	-3.53	-1.29	-1.18	-0.11	0.71	0.98	1.65	1.43	1.24	1.21	0.15/0.06
Gallic acid		149-91-7	-6.4*	-4.09	-3.9	-3.76	0.1	0.05	0.43	1	0.69	0.38	0.24/0.32
Vanillic acid		121-34-6	-2.39	-1.17	-1.07	-0.23	1.19	1.29	1.63	1.68	1.41	1.4	0.35/0.11
4-Hydroxybenzoic acid		99-96-7	-4.41	-2.31	-2.53	-1.63	1.45	1.36	1.47	1.89	1.63	1.55	0.34/0.22
trans-Ferulic acid		1135-24-6	-2.77	-0.62	-0.27	0.45	1.52	1.73	2.07	2.02	1.71	1.79	0.29/0.18
p-Anisic acid		100-09-4	-0.71	0.54	0.65	1.24	1.94	2.04	2.1	2.1*	1.84	1.95	0.21/0.24
Uncertainty estimates by solvent pair:			0.31	0.11	0.14	0.19	0.18	0.08	0.07	0.07	0.1	0.04